N-{3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-4-yl}-2,2-dimethylpropanamide

• ChemBase ID: 44931
• Molecular Formular: C22H38ClN3O2Si
• Molecular Mass: 440.09452
• Monoisotopic Mass: 439.24218168
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)CN1CCC(C1)CO[Si](C(C)(C)C)(C)C)Cl
• Canonical SMILES: Clc1nccc(c1CN1CCC(C1)CO[Si](C(C)(C)C)(C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H38ClN3O2Si/c1-21(2,3)20(27)25-18-9-11-24-19(23)17(18)14-26-12-10-16(13-26)15-28-29(7,8)22(4,5)6/h9,11,16H,10,12-15H2,1-8H3,(H,24,25,27)
• InChIKey: OTWNFIDIKYSBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-4-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridin-4-yl}-2,2-dimethylpropanamide
• Synonyms: N-(3-((3-((tert-Butyldimethylsilyloxy)methyl)pyrro lidin-1-yl)methyl)-2-chloropyridin-4-yl)pivalamide; N-(3-((3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-2-chloropyridin-4-yl)pivalamide; N-(3-((3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-2-chloropyridin-4-yl)pivalamide

Database IDs

• CAS Number: 1186310-83-7
• MDL Number: MFCD12922769
• PubChem SID: 162049694
• PubChem CID: 46737890

CALCULATED PROPERTIES

• Acid pKa: 12.800988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2843113
• LogD (pH = 7.4): 4.7085824
• Log P: 4.8811
• Molar Refractivity: 120.5659 cm^3
• Polarizability: 48.287746 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C22H38ClN3O2Si

DETAILS

Sigma Aldrich - ADE000708

Other Notes
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